
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-54
Date:   Wed Aug  9 02:31:00 2023
Arch:   x86_64
Pid:    443629
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/lcao/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 5 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 5

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   2.541652   2.594371   2.698699 

Residual maximum components:

         1          2          3          4          5 
 0.000397c    0.0004c   0.290803   0.268568   0.215677 
Dimensionality of Krylov space: 8

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   1.384902   1.632040   2.277272 

Residual maximum components:

         1          2          3          4          5 
 0.000393c  0.000397c   0.274817   0.364905   0.260537 
Dimensionality of Krylov space: 11

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   1.088878   1.489330   1.787000 

Residual maximum components:

         1          2          3          4          5 
 0.000391c  0.000394c   0.153287   0.262644   0.239997 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.786358   0.829539   1.475445 

Residual maximum components:

         1          2          3          4          5 
 0.000386c  0.000394c   0.207223   0.191984   0.317892 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.442037   0.718127   0.872153 

Residual maximum components:

         1          2          3          4          5 
 0.000384c  0.000393c   0.152798   0.098511   0.238293 
Dimensionality of Krylov space: 20

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.189401   0.512845   0.781851 

Residual maximum components:

         1          2          3          4          5 
 0.000383c  0.000399c    0.11519   0.160061   0.036504 
Dimensionality of Krylov space: 23

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.098098   0.256536   0.712070 

Residual maximum components:

         1          2          3          4          5 
 0.000381c  0.000418c   0.108797   0.158701   0.459739 
Dimensionality of Krylov space: 26

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.028719   0.117931   0.186386 

Residual maximum components:

         1          2          3          4          5 
 0.000372c  0.000443c   0.041367   0.084057   0.026719 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.008575   0.060008   0.177717 

Residual maximum components:

         1          2          3          4          5 
 0.000391c  0.000427c   0.031753   0.112977   0.013802 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.002376   0.016022   0.175905 

Residual maximum components:

         1          2          3          4          5 
 0.000415c  0.000418c   0.014347   0.037392   0.006753 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.000861   0.005237   0.175461 

Residual maximum components:

         1          2          3          4          5 
 0.000385c  0.000429c   0.008965   0.028712   0.005543 
Dimensionality of Krylov space: 38

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.000204   0.001090   0.174937 

Residual maximum components:

         1          2          3          4          5 
 0.000374c  0.000468c   0.003948   0.008666   0.008275 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.000045   0.000322   0.174209 

Residual maximum components:

         1          2          3          4          5 
 0.000352c  0.000455c   0.002111   0.003799   0.013396 
Dimensionality of Krylov space: 44

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000004   0.000011   0.000102   0.172946 

Residual maximum components:

         1          2          3          4          5 
 0.000307c  0.000437c   0.001237   0.003887    0.02013 
Dimensionality of Krylov space: 47

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000002   0.000004   0.000026   0.168516 

Residual maximum components:

         1          2          3          4          5 
  0.00058c  0.000465c  0.000446c   0.002096   0.045341 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5 
 -0.000000   0.000002   0.000004   0.000004   0.151208 

Residual maximum components:

         1          2          3          4          5 
  0.001133  0.000302c  0.000849c  0.000463c     0.0547 
Dimensionality of Krylov space: 51

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.135178 

Residual maximum components:

         1          2          3          4          5 
 0.000696c   0.00031c   0.00079c  0.000478c   0.023601 
Dimensionality of Krylov space: 52

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.131430 

Residual maximum components:

         1          2          3          4          5 
 0.000751c  0.000321c   0.00078c  0.000476c   0.012416 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.130222 

Residual maximum components:

         1          2          3          4          5 
 0.000725c   0.00032c  0.000778c  0.000474c   0.011974 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.129685 

Residual maximum components:

         1          2          3          4          5 
 0.000728c  0.000327c  0.000776c  0.000472c   0.009238 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.129382 

Residual maximum components:

         1          2          3          4          5 
 0.000745c  0.000329c  0.000779c  0.000471c   0.005823 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.129221 

Residual maximum components:

         1          2          3          4          5 
 0.000695c  0.000323c  0.000789c  0.000472c   0.003212 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.129154 

Residual maximum components:

         1          2          3          4          5 
 0.000725c  0.000314c  0.000745c  0.000472c   0.002062 
Dimensionality of Krylov space: 58

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.129119 

Residual maximum components:

         1          2          3          4          5 
 0.000661c  0.000316c    0.0008c  0.000485c   0.001643 
Dimensionality of Krylov space: 59

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.129096 

Residual maximum components:

         1          2          3          4          5 
  0.00062c  0.000316c  0.000806c  0.000484c   0.001521 
Dimensionality of Krylov space: 60

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.129048 

Residual maximum components:

         1          2          3          4          5 
  0.00066c  0.000314c  0.000765c  0.000484c   0.004016 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.085272 

Residual maximum components:

         1          2          3          4          5 
 0.000604c  0.000309c  0.000774c  0.000484c   0.124733 
Dimensionality of Krylov space: 62

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.026721 

Residual maximum components:

         1          2          3          4          5 
 0.000624c  0.000306c  0.000771c  0.000478c   0.056436 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.007770 

Residual maximum components:

         1          2          3          4          5 
  0.00064c  0.000303c  0.000773c  0.000471c    0.02457 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.002327 

Residual maximum components:

         1          2          3          4          5 
 0.000579c    0.0003c  0.000745c  0.000476c   0.012205 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.000774 

Residual maximum components:

         1          2          3          4          5 
 0.000582c    0.0003c  0.000728c  0.000461c    0.00766 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.000221 

Residual maximum components:

         1          2          3          4          5 
 0.000587c  0.000302c  0.000727c  0.000389c   0.005376 
Dimensionality of Krylov space: 67

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.000059 

Residual maximum components:

         1          2          3          4          5 
 0.000585c  0.000297c  0.000699c  0.000376c   0.003712 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.000016 

Residual maximum components:

         1          2          3          4          5 
   0.0006c  0.000297c  0.000756c  0.000375c   0.002149 
Dimensionality of Krylov space: 69

Eigenvalues:

         1          2          3          4          5 
 -0.000004   0.000002   0.000003   0.000004   0.000004 

Residual maximum components:

         1          2          3          4          5 
 0.000609c  0.000296c  0.000594c  0.000417c  0.000788c 
Memory usage: 780.04 MiB
Date: Wed Aug  9 03:05:26 2023
